polymlp-00280 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2565.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred390.png

Equation of state

../../../../_images/polymlp_eos390.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep390.png

Phonon density of states

../../../../_images/polymlp_phonon_dos390.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35646

-6.35556

icsd-648333-[Pa]

-6.35646

-6.35556

icsd-43216-[Sn(tI2)]

-6.35646

-6.35556

icsd-246446-[Bi(III)]

-6.35646

-6.35556

icsd-157920-[IrV]

-6.35646

-6.35556

icsd-194468-[I2]

-6.35645

-6.35642

icsd-31829-[Graphite(3R)]

-6.35645

-6.35566

icsd-644520-[N2(epsilon)]

-6.35645

-6.35745

icsd-656457-[Po(hR1)]

-6.35645

-6.35568

icsd-52412-[Sc]

-6.35645

-6.35641

icsd-97742-[Sb2Te3]

-6.35645

-6.35532

icsd-31692-[Pu(mP16)]

-6.35644

-6.35594

icsd-109012-[Li(cI16)]

-6.35636

-6.36074

icsd-105489-[FeB]

-6.35634

-6.36097

icsd-108326-[Cr3Si]

-6.26806

-6.26901

icsd-30606-[Se(beta)]

-6.1984

-6.20598

icsd-76041-[U(beta)]

-6.18984

-6.18967

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

-6.18971

-6.18966

icsd-280872-[Ta(tP30)]

-6.18971

-6.18965

icsd-189786-[Si(oS16)]

-6.13271

-6.13875

icsd-52501-[Te(mP4)]

-6.13269

-6.13847

icsd-248474-[Pu(oF8)]

-6.13018

-6.1331

icsd-57192-[Cs(tP8)]

-6.12782

-6.12375

icsd-2091-[Se3S5]

-6.12675

-6.12609

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

-6.0856

-6.08647

icsd-653797-[Pu(mS34)]

-6.08509

-6.08846

icsd-165725-[Co(tP28)]

-6.06359

-6.06914

icsd-642937-[Mn(cP20)]

-6.03631

-6.041

icsd-639810-[In]

-6.03265

-6.03372

icsd-168172-[I(Immm)]

-6.03264

-6.03373

icsd-248500-[O2(mS4)]

-6.03263

-6.03254

icsd-26482-[N2(cP8)]

-6.02863

-6.0313

icsd-245956-[Ge]

-6.02862

-6.03124

icsd-27249-[CO]

-6.02862

-6.03129

icsd-652876-[hcp-Mg]

-6.0002

-5.99735

icsd-653381-[U]

-6.0002

-5.99735

icsd-236858-[O8]

-5.9869

-5.98831

icsd-616526-[As]

-5.98685

-5.98798

icsd-653045-[Se(gamma)]

-5.9868

-5.98792

icsd-104296-[Hg(LT)]

-5.98675

-5.9916

icsd-108682-[Pr(hP6)]

-5.98672

-5.99165

icsd-187431-[CaHg2]

-5.9615

-5.96225

icsd-56897-[SmNiSb]

-5.96149

-5.96225

icsd-52914-[ccp-Cu]

-5.92215

-5.92394

icsd-161381-[K(HP)]

-5.92166

-5.92426

icsd-652633-[Sm]

-5.92

-5.92066

icsd-37090-[S6]

-5.91278

-5.90747

icsd-52916-[La]

-5.90347

-5.90112

icsd-165132-[B28]

-5.89934

-5.88533

icsd-609832-[P(black)]

-5.82334

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82334

-5.82498

icsd-42679-[Sb(mP4)]

-5.82333

-5.82394

icsd-43251-[S8(Fddd)]

-5.78363

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74538

-5.74741

icsd-189460-[MnP]

-5.74247

-5.74291

icsd-189436-[B(tP50)]

-5.70161

-5.7039

icsd-26463-[S12]

-5.69575

-5.7003

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

-5.68828

-5.69039

icsd-15535-[O2(hR2)]

-5.64182

-5.64276

icsd-173517-[Ge(HP)]

-5.63705

-5.63765

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

-5.63301

-5.63417

icsd-24892-[N2]

-5.63252

-5.63345

icsd-236662-[Sn]

-5.53974

-5.54006

icsd-56503-[GaSb]

-5.53974

-5.54007

icsd-653719-[Bi]

-5.53834

-5.5398

icsd-109018-[Cs(HP)]

-5.53652

-5.54151

icsd-162242-[Ca(III)]

-5.52276

-5.52431

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

-5.5031

-5.50067

icsd-162256-[Ga]

-5.4421

-5.44368

icsd-62747-[B(hR12)]

-5.42403

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37551

-5.37619

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

-5.28902

-5.28809

icsd-43211-[Po(alpha)]

-5.22663

-5.21648

icsd-109027-[Sr(HP)]

-5.22663

-5.2165

icsd-181082-[C(P1)]

-5.22663

-5.2165

icsd-28540-[H2]

-5.22662

-5.2254

icsd-182732-[BN(P1)]

-5.22658

-5.22432

icsd-31170-[C(P63mc)]

-5.14434

-5.14414

icsd-193439-[Graphite(2H)]

-5.14418

-5.14411

icsd-88815-[Graphite(oS16)]

-5.0106

-5.00871

icsd-88820-[Si(HP)]

-4.66692

-4.66789

icsd-185973-[C3N2]

-4.22246

-4.22964

icsd-167204-[Ge(hP8)]

-4.21244

-4.21625

icsd-245950-[Ge(cF136)]

-4.17639

-4.18039

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

-4.16696

-4.16738

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

-4.08112

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1823

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

66.5234

5.034

5.034

2.6251

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5234

5.034

5.034

2.6251

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.732

2.968

2.968

18.8406

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0176

2.5883

5.3464

9.1788

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5739

5.6313

5.6313

5.6313

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2948

2.5861

2.5861

2.5861

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.4077

3.9876

3.9876

3.9876

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1823

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

63.6738

2.548

5.338

4.6815

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

502.2

196.6

196.6

0.0

0.0

0.0

196.6

502.2

196.6

0.0

0.0

0.0

196.6

196.6

502.2

0.0

0.0

0.0

0.0

0.0

0.0

106.5

0.0

0.0

0.0

0.0

0.0

0.0

106.5

0.0

0.0

0.0

0.0

0.0

0.0

106.5
Elastic constants [Sn]

1

2

3

4

5

6

346.7

162.3

160.9

0.0

0.0

0.0

162.3

346.7

160.9

0.0

0.0

0.0

160.9

160.9

331.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

47.1

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

314.2

162.0

189.9

0.0

24.0

0.0

162.0

346.7

161.3

0.0

0.8

0.0

189.9

161.3

305.6

0.0

0.0

0.0

0.0

0.0

0.0

11.1

0.0

0.0

24.0

0.8

0.0

0.0

76.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

338.9

202.0

213.9

9.3

0.0

0.0

202.0

338.9

213.9

0.0

0.0

0.0

213.9

213.9

350.3

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.3

0.0

0.0

0.0

0.0

9.3

68.4
Elastic constants [La]

1

2

3

4

5

6

447.4

183.5

222.7

0.0

0.0

0.0

183.5

351.6

218.4

0.0

0.0

0.0

222.7

218.4

310.1

0.0

0.0

0.0

0.0

0.0

0.0

29.4

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

82.5

129.2

129.2

0.0

0.0

0.0

129.2

82.5

129.2

0.0

0.0

0.0

129.2

129.2

82.5

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

356.3

101.7

101.7

0.0

0.0

0.0

101.7

356.3

101.7

0.0

0.0

0.0

101.7

101.7

356.3

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 [fcc]

1

2

3

4

5

6

107.1

299.7

299.7

0.0

0.0

0.0

299.7

107.1

299.7

0.0

0.0

0.0

299.7

299.7

107.1

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

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [bcc]

1

2

3

4

5

6

502.2

196.6

196.6

0.0

0.0

0.0

196.6

502.2

196.6

0.0

0.0

0.0

196.6

196.6

502.2

0.0

0.0

0.0

0.0

0.0

0.0

106.5

0.0

0.0

0.0

0.0

0.0

0.0

106.5

0.0

0.0

0.0

0.0

0.0

0.0

106.5
Elastic constants [hcp]

1

2

3

4

5

6

459.8

157.8

201.6

0.0

0.0

0.0

157.8

430.2

220.4

0.0

0.0

0.0

201.6

220.4

337.4

0.0

0.0

0.0

0.0

0.0

0.0

32.2

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