polymlp-00253 (Au-2024-06-05)

Energy distribution

../../../../_images/distribution2255.png

Prototype structure energy

../../../../_images/polymlp_icsd_pred80.png

Equation of state

../../../../_images/polymlp_eos80.png

Equation of state for each structure

../../../../_images/polymlp_eos_sep80.png

Phonon density of states

../../../../_images/polymlp_phonon_dos80.png

Prototype structure energy

Prototype structure energy

Prototype

MLP (eV/atom)

DFT (eV/atom)

icsd-52914-[ccp-Cu]

-3.04202

-3.04127

icsd-57192-[Cs(tP8)]

-3.04196

-3.04089

icsd-248500-[O2(mS4)]

-3.04176

-3.04126

icsd-104296-[Hg(LT)]

-3.04174

-3.03514

icsd-52501-[Te(mP4)]

-3.04172

-3.04071

icsd-168172-[I(Immm)]

-3.04171

-3.04156

icsd-639810-[In]

-3.04167

-3.04157

icsd-108682-[Pr(hP6)]

-3.04162

-3.03503

icsd-161381-[K(HP)]

-3.03832

-3.03867

icsd-52916-[La]

-3.03828

-3.03862

icsd-652633-[Sm]

-3.03769

-3.03621

icsd-652876-[hcp-Mg]

-3.03577

-3.03644

icsd-653381-[U]

-3.03569

-3.03632

icsd-31692-[Pu(mP16)]

-3.03567

-3.03463

icsd-157920-[IrV]

-3.0292

-3.02974

icsd-43216-[Sn(tI2)]

-3.02887

-3.02884

icsd-648333-[Pa]

-3.02886

-3.02885

icsd-246446-[Bi(III)]

-3.02882

-3.02889

icsd-194468-[I2]

-3.02873

-3.02749

icsd-52412-[Sc]

-3.02866

-3.02989

icsd-76156-[bcc-W]

-3.02173

-3.0214

icsd-656457-[Po(hR1)]

-3.02164

-3.02059

icsd-644520-[N2(epsilon)]

-3.02152

-3.02154

icsd-109012-[Li(cI16)]

-3.02144

-3.01528

icsd-30606-[Se(beta)]

-3.01563

-3.01417

icsd-189786-[Si(oS16)]

-3.01543

-3.01358

icsd-248474-[Pu(oF8)]

-3.01395

-3.01356

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

-3.01223

-3.01194

icsd-24892-[N2]

-2.99274

-2.99182

icsd-31829-[Graphite(3R)]

-2.99259

-2.99208

icsd-245956-[Ge]

-2.99066

-2.99079

icsd-609832-[P(black)]

-2.98871

-2.98879

icsd-188336-[(Ca8)xCa2]

-2.9887

-2.98877

icsd-189460-[MnP]

-2.98385

-2.9842

icsd-173517-[Ge(HP)]

-2.9809

-2.9844

icsd-56897-[SmNiSb]

-2.98037

-2.97997

icsd-187431-[CaHg2]

-2.98036

-2.97999

icsd-642937-[Mn(cP20)]

-2.9795

-2.97829

icsd-76041-[U(beta)]

-2.97838

-2.97664

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

-2.97321

-2.97234

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

-2.96818

-2.96787

icsd-162242-[Ca(III)]

-2.96818

-2.96846

icsd-26482-[N2(cP8)]

-2.96453

-2.96466

icsd-27249-[CO]

-2.96452

-2.96465

icsd-280872-[Ta(tP30)]

-2.96221

-2.96113

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

-2.96206

-2.96099

icsd-2091-[Se3S5]

-2.95621

-2.95844

icsd-653797-[Pu(mS34)]

-2.9468

-2.94625

icsd-165725-[Co(tP28)]

-2.93818

-2.93767

icsd-43539-[Ga(Cmcm)]

-2.93077

-2.92869

icsd-62747-[B(hR12)]

-2.92725

-2.92624

icsd-109018-[Cs(HP)]

-2.9251

-2.92438

icsd-165132-[B28]

-2.92185

-2.92052

icsd-108326-[Cr3Si]

-2.9201

-2.91305

icsd-42679-[Sb(mP4)]

-2.91025

-2.90889

icsd-26463-[S12]

-2.90734

-2.90603

icsd-162256-[Ga]

-2.90129

-2.90095

icsd-189436-[B(tP50)]

-2.89611

-2.89524

icsd-56503-[GaSb]

-2.89174

-2.88969

icsd-236662-[Sn]

-2.89168

-2.88965

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

-2.86227

-2.85765

icsd-182587-[Nickeline-NiAs]

-2.85026

-2.8497

icsd-31170-[C(P63mc)]

-2.85023

-2.84958

icsd-15535-[O2(hR2)]

-2.84404

-2.84231

icsd-616526-[As]

-2.84401

-2.84232

icsd-97742-[Sb2Te3]

-2.84401

-2.8437

icsd-653045-[Se(gamma)]

-2.84399

-2.84379

icsd-43211-[Po(alpha)]

-2.84398

-2.84294

icsd-181082-[C(P1)]

-2.84398

-2.84294

icsd-109027-[Sr(HP)]

-2.84398

-2.84291

icsd-182732-[BN(P1)]

-2.84398

-2.84291

icsd-37090-[S6]

-2.82326

-2.82532

icsd-88815-[Graphite(oS16)]

-2.77059

-2.76988

icsd-185973-[C3N2]

-2.7309

-2.73016

icsd-28540-[H2]

-2.61092

-2.61038

icsd-193439-[Graphite(2H)]

-2.49612

-2.49604

icsd-88820-[Si(HP)]

-2.39942

-2.39803

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

-2.33981

-2.33911

icsd-167204-[Ge(hP8)]

-2.33593

-2.33468

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

-2.33476

-2.334

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

-2.33091

-2.33084

icsd-245950-[Ge(cF136)]

-2.32055

-2.31996

Lattice constants

Lattice constants [Sn(tI2)] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

36.0063

3.5

3.5

2.9394

90.0

90.0

90.0
Lattice constants [Sn] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

78.3207

5.3415

5.3415

2.745

90.0

90.0

90.0
Lattice constants [Sm] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

160.8581

2.9188

2.9188

21.8018

90.0

90.0

120.0
Lattice constants [La] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4804

2.9205

2.9205

9.677

90.0

90.0

120.0
Lattice constants [diamond] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

231.6258

6.1413

6.1413

6.1413

90.0

90.0

90.0
Lattice constants [sc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

20.6147

2.7419

2.7419

2.7419

90.0

90.0

90.0
Lattice constants [fcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

71.4262

4.1491

4.1491

4.1491

90.0

90.0

90.0
Lattice constants [bcc] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.8256

3.2966

3.2966

3.2966

90.0

90.0

90.0
Lattice constants [hcp] (MLP)

volume (ang.^3)

a (ang.)

b (ang.)

c (ang.)

alpha

beta

gamma

35.7729

2.9091

2.9091

4.8809

90.0

90.0

120.0

Elastic constants

Elastic constants [Sn(tI2)]

1

2

3

4

5

6

141.1

144.6

147.7

0.0

0.0

0.0

144.6

141.1

147.7

0.0

0.0

0.0

147.7

147.7

201.6

0.0

0.0

0.0

0.0

0.0

0.0

34.8

0.0

0.0

0.0

0.0

0.0

0.0

34.8

0.0

0.0

0.0

0.0

0.0

0.0

58.9
Elastic constants [Sn]

1

2

3

4

5

6

252.5

51.1

59.1

0.0

0.0

0.0

51.1

252.5

59.1

0.0

0.0

0.0

59.1

59.1

294.0

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

2.8

0.0

0.0

0.0

0.0

0.0

0.0

0.0
Elastic constants [Sm]

1

2

3

4

5

6

188.8

142.6

123.1

1.6

0.0

0.0

142.6

188.8

123.1

0.0

0.0

0.0

123.1

123.1

194.7

0.0

0.0

0.0

1.6

0.0

0.0

18.2

0.0

0.0

0.0

0.0

0.0

0.0

18.2

1.7

0.0

0.0

0.0

0.0

1.7

23.5
Elastic constants [La]

1

2

3

4

5

6

193.1

146.7

123.8

0.0

0.0

0.0

146.7

193.1

123.8

0.0

0.0

0.0

123.8

123.8

193.2

0.0

0.0

0.0

0.0

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

16.9

0.0

0.0

0.0

0.0

0.0

0.0

23.2
Elastic constants [diamond]

1

2

3

4

5

6

51.7

60.6

60.6

0.0

0.0

0.0

60.6

51.7

60.6

0.0

0.0

0.0

60.6

60.6

51.7

0.0

0.0

0.0

0.0

0.0

0.0

38.6

0.0

0.0

0.0

0.0

0.0

0.0

38.6

0.0

0.0

0.0

0.0

0.0

0.0

38.6
Elastic constants [sc]

1

2

3

4

5

6

280.0

33.1

33.1

0.0

0.0

0.0

33.1

280.0

33.1

0.0

0.0

0.0

33.1

33.1

280.0

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

0.0
Elastic constants [fcc]

1

2

3

4

5

6

167.6

144.6

144.6

0.0

0.0

0.0

144.6

167.6

144.6

0.0

0.0

0.0

144.6

144.6

167.6

0.0

0.0

0.0

0.0

0.0

0.0

29.1

0.0

0.0

0.0

0.0

0.0

0.0

29.1

0.0

0.0

0.0

0.0

0.0

0.0

29.1
Elastic constants [bcc]

1

2

3

4

5

6

142.9

152.9

152.9

0.0

0.0

0.0

152.9

142.9

152.9

0.0

0.0

0.0

152.9

152.9

142.9

0.0

0.0

0.0

0.0

0.0

0.0

55.0

0.0

0.0

0.0

0.0

0.0

0.0

55.0

0.0

0.0

0.0

0.0

0.0

0.0

55.0
Elastic constants [hcp]

1

2

3

4

5

6

197.8

147.3

117.8

0.0

0.0

0.0

147.3

197.7

117.8

0.0

0.0

0.0

117.8

117.8

190.3

0.0

0.0

0.0

0.0

0.0

0.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

17.3

0.0

0.0

0.0

0.0

0.0

0.0

25.9