polymlp-00075 (Mo-2024-06-05)

Energy distribution

../../../../_images/distribution2560.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred385.png

Equation of state

../../../../_images/polymlp_eos385.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep385.png

Phonon density of states

../../../../_images/polymlp_phonon_dos385.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-76156-[bcc-W]

-6.35645

-6.35556

icsd-648333-[Pa]

-6.35645

-6.35556

icsd-43216-[Sn(tI2)]

-6.35645

-6.35556

icsd-246446-[Bi(III)]

-6.35645

-6.35556

icsd-157920-[IrV]

-6.35645

-6.35556

icsd-194468-[I2]

-6.35644

-6.35642

icsd-31829-[Graphite(3R)]

-6.35644

-6.35566

icsd-644520-[N2(epsilon)]

-6.35644

-6.35745

icsd-656457-[Po(hR1)]

-6.35644

-6.35568

icsd-52412-[Sc]

-6.35643

-6.35641

icsd-97742-[Sb2Te3]

-6.35643

-6.35532

icsd-31692-[Pu(mP16)]

-6.35642

-6.35594

icsd-109012-[Li(cI16)]

-6.35635

-6.36074

icsd-105489-[FeB]

-6.35633

-6.36097

icsd-108326-[Cr3Si]

-6.2671

-6.26901

icsd-30606-[Se(beta)]

-6.19189

-6.20598

icsd-76041-[U(beta)]

-6.19079

-6.18967

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

-6.19067

-6.18966

icsd-280872-[Ta(tP30)]

-6.19067

-6.18965

icsd-57192-[Cs(tP8)]

-6.12939

-6.12375

icsd-248474-[Pu(oF8)]

-6.12751

-6.1331

icsd-189786-[Si(oS16)]

-6.12547

-6.13875

icsd-52501-[Te(mP4)]

-6.12525

-6.13847

icsd-2091-[Se3S5]

-6.11961

-6.12609

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

-6.08455

-6.08647

icsd-653797-[Pu(mS34)]

-6.08062

-6.08846

icsd-165725-[Co(tP28)]

-6.05994

-6.06914

icsd-642937-[Mn(cP20)]

-6.03563

-6.041

icsd-248500-[O2(mS4)]

-6.03305

-6.03254

icsd-639810-[In]

-6.03303

-6.03372

icsd-168172-[I(Immm)]

-6.03302

-6.03373

icsd-26482-[N2(cP8)]

-6.02737

-6.0313

icsd-245956-[Ge]

-6.02737

-6.03124

icsd-27249-[CO]

-6.02736

-6.03129

icsd-652876-[hcp-Mg]

-6.00382

-5.99735

icsd-653381-[U]

-6.00382

-5.99735

icsd-236858-[O8]

-5.98716

-5.98831

icsd-616526-[As]

-5.98707

-5.98798

icsd-653045-[Se(gamma)]

-5.987

-5.98792

icsd-104296-[Hg(LT)]

-5.98693

-5.9916

icsd-108682-[Pr(hP6)]

-5.9869

-5.99165

icsd-187431-[CaHg2]

-5.96091

-5.96225

icsd-56897-[SmNiSb]

-5.96091

-5.96225

icsd-52914-[ccp-Cu]

-5.92145

-5.92394

icsd-161381-[K(HP)]

-5.91951

-5.92426

icsd-37090-[S6]

-5.9192

-5.90747

icsd-652633-[Sm]

-5.91835

-5.92066

icsd-52916-[La]

-5.90612

-5.90112

icsd-165132-[B28]

-5.8825

-5.88533

icsd-42679-[Sb(mP4)]

-5.82251

-5.82394

icsd-609832-[P(black)]

-5.82251

-5.82498

icsd-188336-[(Ca8)xCa2]

-5.82251

-5.82498

icsd-43251-[S8(Fddd)]

-5.78347

-5.78334

icsd-43539-[Ga(Cmcm)]

-5.74197

-5.74741

icsd-189460-[MnP]

-5.74105

-5.74291

icsd-189436-[B(tP50)]

-5.70121

-5.7039

icsd-26463-[S12]

-5.69175

-5.7003

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

-5.68694

-5.69039

icsd-15535-[O2(hR2)]

-5.64126

-5.64276

icsd-173517-[Ge(HP)]

-5.636

-5.63765

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

-5.6339

-5.63417

icsd-24892-[N2]

-5.6334

-5.63345

icsd-236662-[Sn]

-5.53971

-5.54006

icsd-56503-[GaSb]

-5.5397

-5.54007

icsd-653719-[Bi]

-5.5371

-5.5398

icsd-109018-[Cs(HP)]

-5.53665

-5.54151

icsd-162242-[Ca(III)]

-5.522

-5.52431

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

-5.50446

-5.50067

icsd-162256-[Ga]

-5.44117

-5.44368

icsd-62747-[B(hR12)]

-5.42296

-5.42605

icsd-182587-[Nickeline-NiAs]

-5.37536

-5.37619

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

-5.28833

-5.28809

icsd-43211-[Po(alpha)]

-5.2263

-5.21648

icsd-109027-[Sr(HP)]

-5.2263

-5.2165

icsd-181082-[C(P1)]

-5.2263

-5.2165

icsd-28540-[H2]

-5.22629

-5.2254

icsd-182732-[BN(P1)]

-5.22625

-5.22432

icsd-31170-[C(P63mc)]

-5.14472

-5.14414

icsd-193439-[Graphite(2H)]

-5.14449

-5.14411

icsd-88815-[Graphite(oS16)]

-5.01037

-5.00871

icsd-88820-[Si(HP)]

-4.6671

-4.66789

icsd-185973-[C3N2]

-4.22028

-4.22964

icsd-167204-[Ge(hP8)]

-4.21177

-4.21625

icsd-245950-[Ge(cF136)]

-4.17546

-4.18039

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

-4.16737

-4.16738

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

-4.08099

-4.08322

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1817

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

66.5193

5.0386

5.0386

2.6202

90.0

90.0

90.0
Lattice constants [Bi] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

66.5193

5.0386

5.0386

2.6202

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

143.5614

2.9687

2.9687

18.8096

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

127.0327

2.5927

5.3597

9.1417

90.0

90.0

90.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

178.5104

5.6306

5.6306

5.6306

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

17.2943

2.586

2.586

2.586

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

63.3933

3.9873

3.9873

3.9873

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

31.1817

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

63.7671

2.5576

5.3375

4.6712

90.0

90.0

90.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

472.7

173.8

173.8

0.0

0.0

0.0

173.8

472.7

173.8

0.0

0.0

0.0

173.8

173.8

472.7

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3
Elastic constants [Sn]

1

2

3

4

5

6

390.6

161.6

167.9

0.0

0.0

0.0

161.6

390.6

167.9

0.0

0.0

0.0

167.9

167.9

335.3

0.0

0.0

0.0

0.0

0.0

0.0

21.4

0.0

0.0

0.0

0.0

0.0

0.0

21.4

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Bi]

1

2

3

4

5

6

327.7

162.9

219.1

0.0

47.5

0.0

162.9

390.6

166.5

0.0

0.0

0.0

219.1

166.5

295.9

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

47.5

0.0

0.0

0.0

72.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

300.6

187.9

201.2

9.6

0.0

0.0

187.9

300.6

201.2

0.0

0.0

0.0

201.2

201.2

336.6

0.0

0.0

0.0

9.6

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

0.0

9.5

0.0

0.0

0.0

0.0

9.5

53.9
Elastic constants [La]

1

2

3

4

5

6

423.8

178.8

236.6

0.0

0.0

0.0

178.8

354.7

238.8

0.0

0.0

0.0

236.6

238.8

332.2

0.0

0.0

0.0

0.0

0.0

0.0

41.0

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 [diamond]

1

2

3

4

5

6

96.1

126.7

126.7

0.0

0.0

0.0

126.7

96.1

126.7

0.0

0.0

0.0

126.7

126.7

96.1

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 [sc]

1

2

3

4

5

6

354.6

91.9

91.9

0.0

0.0

0.0

91.9

354.6

91.9

0.0

0.0

0.0

91.9

91.9

354.6

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

169.1

345.0

345.0

0.0

0.0

0.0

345.0

169.1

345.0

0.0

0.0

0.0

345.0

345.0

169.1

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

472.7

173.8

173.8

0.0

0.0

0.0

173.8

472.7

173.8

0.0

0.0

0.0

173.8

173.8

472.7

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3

0.0

0.0

0.0

0.0

0.0

0.0

112.3
Elastic constants [hcp]

1

2

3

4

5

6

431.3

138.3

211.9

0.0

0.0

0.0

138.3

384.8

243.3

0.0

0.0

0.0

211.9

243.3

348.1

0.0

0.0

0.0

0.0

0.0

0.0

38.0

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