polymlp-00105-hybrid-0002 (Mo-2024-06-11-hybrid)

Energy distribution

../../../../_images/distribution2572.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred397.png

Equation of state

../../../../_images/polymlp_eos397.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep397.png

Phonon density of states

../../../../_images/polymlp_phonon_dos397.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35626

-6.35556

icsd-648333-[Pa]

-6.35626

-6.35556

icsd-43216-[Sn(tI2)]

-6.35626

-6.35556

icsd-246446-[Bi(III)]

-6.35626

-6.35556

icsd-157920-[IrV]

-6.35626

-6.35556

icsd-194468-[I2]

-6.35625

-6.35642

icsd-31829-[Graphite(3R)]

-6.35625

-6.35566

icsd-644520-[N2(epsilon)]

-6.35625

-6.35745

icsd-656457-[Po(hR1)]

-6.35625

-6.35568

icsd-52412-[Sc]

-6.35625

-6.35641

icsd-97742-[Sb2Te3]

-6.35625

-6.35532

icsd-31692-[Pu(mP16)]

-6.35624

-6.35594

icsd-109012-[Li(cI16)]

-6.35616

-6.36074

icsd-105489-[FeB]

-6.35614

-6.36097

icsd-108326-[Cr3Si]

-6.26823

-6.26901

icsd-30606-[Se(beta)]

-6.19459

-6.20598

icsd-76041-[U(beta)]

-6.19005

-6.18967

icsd-76166-[U(beta)-CrFe]

-6.18989

-6.18966

icsd-280872-[Ta(tP30)]

-6.18989

-6.18965

icsd-189786-[Si(oS16)]

-6.13125

-6.13875

icsd-52501-[Te(mP4)]

-6.1312

-6.13847

icsd-57192-[Cs(tP8)]

-6.13023

-6.12375

icsd-248474-[Pu(oF8)]

-6.12892

-6.1331

icsd-2091-[Se3S5]

-6.12482

-6.12609

icsd-43058-[Mn(alpha)-Mn(cI58)]

-6.08498

-6.08647

icsd-653797-[Pu(mS34)]

-6.08318

-6.08846

icsd-165725-[Co(tP28)]

-6.064

-6.06914

icsd-642937-[Mn(cP20)]

-6.03476

-6.041

icsd-639810-[In]

-6.03267

-6.03372

icsd-248500-[O2(mS4)]

-6.03266

-6.03254

icsd-168172-[I(Immm)]

-6.03266

-6.03373

icsd-26482-[N2(cP8)]

-6.02859

-6.0313

icsd-245956-[Ge]

-6.02858

-6.03124

icsd-27249-[CO]

-6.02858

-6.03129

icsd-652876-[hcp-Mg]

-6.00104

-5.99735

icsd-653381-[U]

-6.00104

-5.99735

icsd-236858-[O8]

-5.98704

-5.98831

icsd-616526-[As]

-5.98698

-5.98798

icsd-653045-[Se(gamma)]

-5.98692

-5.98792

icsd-104296-[Hg(LT)]

-5.98689

-5.9916

icsd-108682-[Pr(hP6)]

-5.98685

-5.99165

icsd-187431-[CaHg2]

-5.96171

-5.96225

icsd-56897-[SmNiSb]

-5.96171

-5.96225

icsd-52914-[ccp-Cu]

-5.9216

-5.92394

icsd-161381-[K(HP)]

-5.92081

-5.92426

icsd-652633-[Sm]

-5.91932

-5.92066

icsd-37090-[S6]

-5.91178

-5.90747

icsd-52916-[La]

-5.90433

-5.90112

icsd-165132-[B28]

-5.90098

-5.88533

icsd-609832-[P(black)]

-5.82323

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82323

-5.82498

icsd-42679-[Sb(mP4)]

-5.82322

-5.82394

icsd-43251-[S8(Fddd)]

-5.78289

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74522

-5.74741

icsd-189460-[MnP]

-5.74302

-5.74291

icsd-189436-[B(tP50)]

-5.70231

-5.7039

icsd-26463-[S12]

-5.69661

-5.7003

icsd-182760-[C(C2/m)]

-5.68756

-5.69039

icsd-15535-[O2(hR2)]

-5.64202

-5.64276

icsd-173517-[Ge(HP)]

-5.63482

-5.63765

icsd-30101-[Wurtzite-ZnS(2H)]

-5.63345

-5.63417

icsd-24892-[N2]

-5.63285

-5.63345

icsd-236662-[Sn]

-5.53995

-5.54006

icsd-56503-[GaSb]

-5.53995

-5.54007

icsd-653719-[Bi]

-5.53798

-5.5398

icsd-109018-[Cs(HP)]

-5.5377

-5.54151

icsd-162242-[Ca(III)]

-5.5233

-5.52431

icsd-109035-[Ca.15Sn.85]

-5.5031

-5.50067

icsd-162256-[Ga]

-5.44269

-5.44368

icsd-62747-[B(hR12)]

-5.42341

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37571

-5.37619

icsd-109028-[Bi(I4/mcm)]

-5.2883

-5.28809

icsd-43211-[Po(alpha)]

-5.22671

-5.21648

icsd-109027-[Sr(HP)]

-5.22671

-5.2165

icsd-181082-[C(P1)]

-5.22671

-5.2165

icsd-28540-[H2]

-5.2267

-5.2254

icsd-182732-[BN(P1)]

-5.22666

-5.22432

icsd-31170-[C(P63mc)]

-5.14421

-5.14414

icsd-193439-[Graphite(2H)]

-5.14402

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01021

-5.00871

icsd-88820-[Si(HP)]

-4.66623

-4.66789

icsd-185973-[C3N2]

-4.22008

-4.22964

icsd-167204-[Ge(hP8)]

-4.21372

-4.21625

icsd-245950-[Ge(cF136)]

-4.17647

-4.18039

icsd-41979-[Diamond-C(cF8)]

-4.16603

-4.16738

icsd-181908-[Si(I4/mmm)]

-4.08075

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1824

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5419

5.035

5.035

2.6248

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5419

5.035

5.035

2.6248

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.6819

2.9707

2.9707

18.8001

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0388

2.5834

5.3448

9.2006

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.6119

5.6317

5.6317

5.6317

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2967

2.5862

2.5862

2.5862

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.383

3.9871

3.9871

3.9871

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1824

3.1475

3.1475

3.1475

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.7045

2.5495

5.3377

4.6812

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

472.6

181.6

181.6

0.0

0.0

0.0

181.6

472.6

181.6

0.0

0.0

0.0

181.6

181.6

472.6

0.0

0.0

0.0

0.0

0.0

0.0

106.0

0.0

0.0

0.0

0.0

0.0

0.0

106.0

0.0

0.0

0.0

0.0

0.0

0.0

106.0
Elastic constants [Sn]

1

2

3

4

5

6

375.3

153.4

157.3

0.0

0.0

0.0

153.4

375.3

157.3

0.0

0.0

0.0

157.3

157.3

334.8

0.0

0.0

0.0

0.0

0.0

0.0

48.5

0.0

0.0

0.0

0.0

0.0

0.0

48.5

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

332.0

154.2

191.2

0.0

31.2

0.0

154.2

375.3

156.5

0.0

0.0

0.0

191.2

156.5

309.5

0.0

0.0

0.0

0.0

0.0

0.0

12.1

0.0

0.0

31.2

0.0

0.0

0.0

81.7

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

324.4

201.4

207.2

12.8

0.0

0.0

201.4

324.4

207.2

0.0

0.0

0.0

207.2

207.2

357.5

0.0

0.0

0.0

12.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

13.0

0.0

0.0

0.0

0.0

13.0

60.7
Elastic constants [La]

1

2

3

4

5

6

446.2

173.3

214.8

0.0

0.0

0.0

173.3

332.6

216.4

0.0

0.0

0.0

214.8

216.4

303.6

0.0

0.0

0.0

0.0

0.0

0.0

33.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [diamond]

1

2

3

4

5

6

97.3

131.2

131.2

0.0

0.0

0.0

131.2

97.3

131.2

0.0

0.0

0.0

131.2

131.2

97.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [sc]

1

2

3

4

5

6

363.6

103.1

103.1

0.0

0.0

0.0

103.1

363.6

103.1

0.0

0.0

0.0

103.1

103.1

363.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [fcc]

1

2

3

4

5

6

104.2

301.9

301.9

0.0

0.0

0.0

301.9

104.2

301.9

0.0

0.0

0.0

301.9

301.9

104.2

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

472.6

181.6

181.6

0.0

0.0

0.0

181.6

472.6

181.6

0.0

0.0

0.0

181.6

181.6

472.6

0.0

0.0

0.0

0.0

0.0

0.0

106.0

0.0

0.0

0.0

0.0

0.0

0.0

106.0

0.0

0.0

0.0

0.0

0.0

0.0

106.0
Elastic constants [hcp]

1

2

3

4

5

6

468.5

158.7

203.9

0.0

0.0

0.0

158.7

407.1

232.4

0.0

0.0

0.0

203.9

232.4

358.9

0.0

0.0

0.0

0.0

0.0

0.0

38.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0